N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C61H72F2N12O7S — CID 146161276

About N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 146161276) has the molecular formula C61H72F2N12O7S and a molecular weight of 1155.39 g/mol. Its IUPAC name is N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 146161276
• Molecular Formula: C61H72F2N12O7S
• Molecular Weight: 1155.39 g/mol
• Exact Mass: 1154.53
• IUPAC Name: N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)N5CCN(Cc6ccc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6)CC5)CC4)ccc32)c1F
• InChI: InChI=1S/C61H72F2N12O7S/c1-3-34-83(81,82)69-49-20-19-47(62)58(56(49)63)74-39-46(43-36-64-40-65-37-43)57-50(74)21-23-52(67-57)70(2)44-25-28-71(29-26-44)27-10-8-6-4-5-7-9-14-54(77)73-32-30-72(31-33-73)38-42-17-15-41(16-18-42)35-66-48-13-11-12-45-55(48)61(80)75(60(45)79)51-22-24-53(76)68-59(51)78/h11-13,15-21,23,36-37,39-40,44,51,66,69H,3-10,14,22,24-35,38H2,1-2H3,(H,68,76,78)
• InChIKey: CKYMSWCSFSXJQJ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 215.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.39
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 146161276) is N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)N5CCN(Cc6ccc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6)CC5)CC4)ccc32)c1F.

What is the InChIKey of N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is CKYMSWCSFSXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72F2N12O7S/c1-3-34-83(81,82)69-49-20-19-47(62)58(56(49)63)74-39-46(43-36-64-40-65-37-43)57-50(74)21-23-52(67-57)70(2)44-25-28-71(29-26-44)27-10-8-6-4-5-7-9-14-54(77)73-32-30-72(31-33-73)38-42-17-15-41(16-18-42)35-66-48-13-11-12-45-55(48)61(80)75(60(45)79)51-22-24-53(76)68-59(51)78/h11-13,15-21,23,36-37,39-40,44,51,66,69H,3-10,14,22,24-35,38H2,1-2H3,(H,68,76,78).

What are the key properties of N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1155.39 g/mol, XLogP of 8.29, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[1-[10-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-10-oxodecyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146161276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).